Dissipative particle dynamics simulations in the grand canonical ensemble: applications to polymer brushes. |
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| Authors: | Florent Goujon Patrice Malfreyt Dominic J Tildesley |
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| Affiliation: | Laboratoire de Thermodynamique des Solutions et des Polymères UMR CNRS 6003, Université Blaise Pascal, 63177 Aubière, France. |
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| Abstract: | We have used the dissipative particle dynamics (DPD) method in the grand canonical ensemble to study the compression of grafted polymer brushes in good solvent conditions. The force-distance profiles calculated from DPD simulations in the grand canonical ensemble are in very good agreement with the self-consistent field (SCF) theoretical models and with experimental results for two polystyrene brush layers grafted onto mica surfaces in toluene. |
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| Keywords: | compression computer chemistry grand canonical ensemble polymers |
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